Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:52:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 21 21 6 1011 1011 158 Max 22 22 7 1020 1020 167 Sum 777 777 225 36583 36583 5757 bravais-lattice index = 14 lattice parameter (alat) = 7.0033 a.u. unit-cell volume = 766.5939 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.003325 celldm(2)= 1.000000 celldm(3)= 2.231786 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.231786 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.448072 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Zr 4.00 91.22400 Zr( 1.00) Se 6.00 78.96000 Se( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1493572), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1493572), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1493572), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1493572), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1493572), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1493572), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1493572), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1493572), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1493572), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1493572), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 36583 G-vectors FFT dimensions: ( 32, 32, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 262, 36) NL pseudopotentials 0.18 Mb ( 131, 88) Each V/rho on FFT grid 0.03 Mb ( 2048) Each G-vector array 0.01 Mb ( 1013) G-vector shells 0.00 Mb ( 496) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 262, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.10 Mb ( 88, 2, 36) Arrays for rho mixing 0.25 Mb ( 2048, 8) Initial potential from superposition of free atoms starting charge 27.99412, renormalised to 28.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 1.5 secs per-process dynamical memory: 14.5 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.02E-04, avg # of iterations = 2.1 total cpu time spent up to now is 3.2 secs total energy = -85.19593627 Ry Harris-Foulkes estimate = -85.29007143 Ry estimated scf accuracy < 0.14605767 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 4.7 total cpu time spent up to now is 4.6 secs total energy = -85.10397106 Ry Harris-Foulkes estimate = -85.40788502 Ry estimated scf accuracy < 0.96855838 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-04, avg # of iterations = 3.9 total cpu time spent up to now is 6.0 secs total energy = -85.26014280 Ry Harris-Foulkes estimate = -85.26598761 Ry estimated scf accuracy < 0.01962983 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-05, avg # of iterations = 2.4 total cpu time spent up to now is 6.9 secs total energy = -85.26304220 Ry Harris-Foulkes estimate = -85.26384343 Ry estimated scf accuracy < 0.00182308 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-06, avg # of iterations = 6.5 total cpu time spent up to now is 8.5 secs total energy = -85.26366128 Ry Harris-Foulkes estimate = -85.26371459 Ry estimated scf accuracy < 0.00012017 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 3.7 total cpu time spent up to now is 9.6 secs total energy = -85.26369179 Ry Harris-Foulkes estimate = -85.26369445 Ry estimated scf accuracy < 0.00001257 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-08, avg # of iterations = 4.0 total cpu time spent up to now is 10.8 secs total energy = -85.26369548 Ry Harris-Foulkes estimate = -85.26369562 Ry estimated scf accuracy < 0.00000057 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-09, avg # of iterations = 4.0 total cpu time spent up to now is 12.0 secs total energy = -85.26369564 Ry Harris-Foulkes estimate = -85.26369569 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.72E-10, avg # of iterations = 3.5 total cpu time spent up to now is 13.0 secs total energy = -85.26369567 Ry Harris-Foulkes estimate = -85.26369568 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.56E-11, avg # of iterations = 3.8 total cpu time spent up to now is 14.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4571 PWs) bands (ev): -5.3868 -5.3868 -3.8260 -3.8260 -2.4640 -2.4640 4.2442 4.2442 4.6774 4.6774 5.7376 5.7376 5.9091 5.9091 6.1150 6.1150 7.1285 7.1285 7.2106 7.2106 7.5622 7.5622 7.8631 7.8631 8.1814 8.1814 8.9409 8.9409 9.5466 9.5466 9.9550 9.9550 10.8184 10.8184 10.9681 10.9683 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1494 ( 4563 PWs) bands (ev): -5.3457 -5.3457 -3.9495 -3.9495 -2.3649 -2.3649 3.6287 3.6287 5.7733 5.7733 5.8680 5.8680 5.9891 5.9891 6.1617 6.1617 7.0119 7.0119 7.1208 7.1208 7.3975 7.3975 7.6845 7.6845 8.0151 8.0151 8.2370 8.2370 9.8337 9.8337 10.3247 10.3247 10.8477 10.8477 10.9437 10.9437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3631 0.3631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4552 PWs) bands (ev): -5.2372 -5.2372 -3.7758 -3.7758 -2.2679 -2.2679 4.1668 4.1668 4.4184 4.4184 4.4295 4.4295 5.9853 5.9853 6.1822 6.1822 6.7272 6.7272 7.2745 7.2745 7.6082 7.6082 7.8121 7.8121 8.2967 8.2967 8.9323 8.9323 10.0992 10.0992 10.4381 10.4381 10.5900 10.5900 10.6228 10.6228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1494 ( 4567 PWs) bands (ev): -5.2009 -5.2009 -3.8695 -3.8695 -2.2057 -2.2057 3.7462 3.7462 4.4505 4.4505 4.9665 4.9665 6.0208 6.0208 6.2444 6.2444 7.0055 7.0055 7.2439 7.2439 7.5820 7.5820 7.6986 7.6986 8.0329 8.0329 8.5012 8.5012 10.1562 10.1562 10.4278 10.4278 10.5956 10.5957 10.9447 10.9448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4584 PWs) bands (ev): -4.8301 -4.8301 -3.7190 -3.7190 -1.6767 -1.6767 2.4613 2.4613 3.4143 3.4143 4.5991 4.5991 5.6472 5.6472 6.0077 6.0077 6.5310 6.5310 6.8702 6.8702 7.7377 7.7377 8.3078 8.3078 8.4314 8.4314 9.0552 9.0552 10.2753 10.2753 10.4309 10.4309 10.7436 10.7436 11.4437 11.4437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1494 ( 4565 PWs) bands (ev): -4.8059 -4.8059 -3.7542 -3.7542 -1.6907 -1.6907 2.4087 2.4087 3.7444 3.7444 4.6361 4.6361 5.1793 5.1793 5.9948 5.9948 6.8064 6.8064 7.0543 7.0543 7.6546 7.6546 7.8628 7.8628 8.6702 8.6702 9.1282 9.1282 10.1102 10.1102 10.1976 10.1976 10.8748 10.8748 11.6907 11.6908 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4592 PWs) bands (ev): -4.2991 -4.2991 -3.8680 -3.8680 -0.6842 -0.6842 0.7082 0.7082 3.1961 3.1961 3.7565 3.7565 5.9839 5.9839 6.1369 6.1369 6.2943 6.2943 6.7414 6.7414 7.9106 7.9106 8.0821 8.0821 8.6192 8.6192 9.6477 9.6477 9.9239 9.9239 10.6475 10.6475 11.4449 11.4450 11.8352 11.8354 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1494 ( 4585 PWs) bands (ev): -4.2883 -4.2883 -3.8701 -3.8701 -0.7417 -0.7417 0.6517 0.6517 3.5200 3.5200 4.0400 4.0400 5.4575 5.4575 6.0260 6.0260 6.2478 6.2478 6.4844 6.4844 7.8234 7.8234 8.2700 8.2700 8.8085 8.8085 9.8087 9.8087 10.1326 10.1326 10.5759 10.5759 11.5551 11.5551 11.6665 11.6665 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7819 0.7819 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4557 PWs) bands (ev): -5.0981 -5.0981 -3.7370 -3.7370 -2.0704 -2.0704 4.0685 4.0685 4.1596 4.1596 4.5250 4.5250 5.1955 5.1955 6.0537 6.0537 6.5394 6.5394 6.7226 6.7226 6.8337 6.8337 8.5095 8.5095 8.8059 8.8059 8.9818 8.9818 10.2565 10.2565 10.3662 10.3663 11.1353 11.1353 11.1750 11.1750 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1494 ( 4567 PWs) bands (ev): -5.0660 -5.0660 -3.8078 -3.8078 -2.0355 -2.0355 3.8985 3.8985 4.0717 4.0717 4.9543 4.9543 5.1918 5.1918 5.9938 5.9938 6.4490 6.4490 6.9520 6.9520 7.2247 7.2247 8.0399 8.0399 8.1231 8.1231 9.3260 9.3260 9.9109 9.9109 10.5581 10.5581 11.1151 11.1152 11.3638 11.3639 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0020 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4580 PWs) bands (ev): -4.7218 -4.7218 -3.7008 -3.7008 -1.4760 -1.4760 2.5707 2.5707 3.6514 3.6514 4.4727 4.4727 5.2167 5.2167 5.7870 5.7870 6.0615 6.0615 6.5604 6.5604 6.8496 6.8496 8.2941 8.2941 8.3475 8.3475 9.6459 9.6459 10.0789 10.0789 10.9344 10.9344 10.9955 10.9955 11.6796 11.6797 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1494 ( 4560 PWs) bands (ev): -4.7004 -4.7004 -3.7279 -3.7279 -1.4960 -1.4960 2.5237 2.5237 3.9385 3.9385 4.4674 4.4674 5.0952 5.0952 5.5075 5.5075 6.3477 6.3477 6.7654 6.7654 7.0079 7.0079 7.7092 7.7092 8.2782 8.2782 9.3966 9.3966 10.2233 10.2233 11.0319 11.0319 11.2358 11.2358 11.4600 11.4600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4578 PWs) bands (ev): -4.2366 -4.2366 -3.8452 -3.8452 -0.4833 -0.4833 0.8937 0.8937 3.3606 3.3606 3.7497 3.7497 5.6785 5.6785 6.0301 6.0301 6.2514 6.2514 6.5288 6.5288 7.1278 7.1278 7.9021 7.9021 7.9414 7.9414 8.4056 8.4056 10.9528 10.9528 11.2476 11.2476 11.5851 11.5852 11.7247 11.7247 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1494 ( 4582 PWs) bands (ev): -4.2269 -4.2269 -3.8468 -3.8468 -0.5359 -0.5359 0.8387 0.8387 3.6330 3.6330 3.9794 3.9794 5.4074 5.4074 5.7382 5.7382 6.2221 6.2221 6.4656 6.4656 7.2769 7.2769 7.8493 7.8493 7.9362 7.9362 8.6218 8.6218 10.7240 10.7240 11.0985 11.0985 11.5348 11.5348 11.6910 11.6911 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4593 PWs) bands (ev): -4.4351 -4.4351 -3.6941 -3.6941 -0.8772 -0.8772 2.4869 2.4869 4.0513 4.0513 4.1761 4.1761 4.3835 4.3835 4.7691 4.7691 5.9975 5.9975 6.2754 6.2754 6.6638 6.6638 7.9386 7.9386 8.0517 8.0517 8.1105 8.1105 10.7843 10.7843 11.4182 11.4182 11.6635 11.6635 12.0133 12.0134 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1494 ( 4595 PWs) bands (ev): -4.4205 -4.4205 -3.7055 -3.7055 -0.9089 -0.9089 2.4857 2.4857 3.7314 3.7314 4.1690 4.1690 4.7833 4.7833 5.1601 5.1601 5.8758 5.8758 6.3337 6.3337 6.6127 6.6127 7.4858 7.4858 7.8951 7.8951 8.2476 8.2476 10.9536 10.9536 11.0893 11.0893 11.5923 11.5923 11.8844 11.8844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4585 PWs) bands (ev): -4.0799 -4.0799 -3.8041 -3.8041 0.1011 0.1011 1.3766 1.3766 3.6328 3.6328 3.6767 3.6767 5.1019 5.1019 5.2621 5.2621 5.9754 5.9754 6.0730 6.0730 6.3890 6.3890 6.5320 6.5320 7.6904 7.6904 7.7594 7.7594 11.4016 11.4016 11.5751 11.5751 11.9477 11.9478 12.1797 12.1798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1494 ( 4588 PWs) bands (ev): -4.0729 -4.0729 -3.8043 -3.8043 0.0611 0.0611 1.3387 1.3387 3.6442 3.6442 3.7479 3.7479 5.0991 5.0991 5.4379 5.4379 5.8430 5.8430 6.0536 6.0536 6.3263 6.3263 6.9330 6.9330 7.5260 7.5260 7.7060 7.7060 10.9723 10.9723 11.2186 11.2186 11.7709 11.7709 12.0690 12.0690 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4582 PWs) bands (ev): -3.9094 -3.9094 -3.8094 -3.8094 0.9761 0.9761 1.6686 1.6686 3.5531 3.5531 3.6353 3.6353 4.1458 4.1458 4.8471 4.8471 5.3799 5.3799 5.7883 5.7883 6.0538 6.0538 6.1496 6.1496 7.5539 7.5539 7.6088 7.6088 11.9893 11.9893 12.0348 12.0348 12.3656 12.3656 12.3933 12.3933 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1494 ( 4583 PWs) bands (ev): -3.9053 -3.9053 -3.8076 -3.8076 0.9535 0.9535 1.6689 1.6689 3.3866 3.3866 3.6336 3.6336 4.1538 4.1538 4.5373 4.5373 5.7589 5.7589 6.0579 6.0579 6.2396 6.2396 6.3629 6.3629 7.4323 7.4323 7.5817 7.5817 11.2931 11.2932 11.4275 11.4275 12.0949 12.0949 12.2017 12.2017 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.8260 ev ! total energy = -85.26369568 Ry Harris-Foulkes estimate = -85.26369568 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 26.57440967 Ry hartree contribution = 3.62309044 Ry xc contribution = -39.51291417 Ry ewald contribution = -75.94820480 Ry smearing contrib. (-TS) = -0.00007681 Ry convergence has been achieved in 10 iterations Writing output data file ZrGeSe.save init_run : 0.55s CPU 0.60s WALL ( 1 calls) electrons : 12.19s CPU 12.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.46s CPU 0.49s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 10.95s CPU 11.24s WALL ( 11 calls) sum_band : 1.14s CPU 1.17s WALL ( 11 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.03s CPU 0.02s WALL ( 11 calls) newd : 0.05s CPU 0.06s WALL ( 11 calls) mix_rho : 0.01s CPU 0.02s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.04s WALL ( 460 calls) cegterg : 10.58s CPU 10.79s WALL ( 220 calls) Called by sum_band: sum_band:bec : 0.06s CPU 0.06s WALL ( 220 calls) addusdens : 0.03s CPU 0.03s WALL ( 11 calls) Called by *egterg: h_psi : 5.70s CPU 5.93s WALL ( 1052 calls) s_psi : 0.13s CPU 0.21s WALL ( 1052 calls) g_psi : 0.03s CPU 0.02s WALL ( 812 calls) cdiaghg : 3.96s CPU 3.84s WALL ( 1012 calls) cegterg:over : 0.40s CPU 0.37s WALL ( 812 calls) cegterg:upda : 0.34s CPU 0.34s WALL ( 812 calls) cegterg:last : 0.06s CPU 0.12s WALL ( 220 calls) cdiaghg:chol : 0.25s CPU 0.22s WALL ( 1012 calls) cdiaghg:inve : 0.11s CPU 0.11s WALL ( 1012 calls) cdiaghg:para : 0.19s CPU 0.23s WALL ( 2024 calls) Called by h_psi: h_psi:vloc : 4.98s CPU 5.18s WALL ( 1052 calls) h_psi:vnl : 0.69s CPU 0.73s WALL ( 1052 calls) add_vuspsi : 0.26s CPU 0.29s WALL ( 1052 calls) General routines calbec : 0.57s CPU 0.56s WALL ( 1272 calls) fft : 0.04s CPU 0.03s WALL ( 211 calls) fftw : 5.51s CPU 5.71s WALL ( 110428 calls) Parallel routines fft_scatter : 3.02s CPU 3.03s WALL ( 110639 calls) PWSCF : 14.17s CPU 15.18s WALL This run was terminated on: 18:52:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=